REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bt2_1_U DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN XXXXXXYSRS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI XXXXXXXXKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGN DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQXX DATA SEQUENCE XLGDAFSMNH IDVSccTKSG cNHPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.019 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 2 R N 2.579 123.069 120.500 -0.017 0.000 2.561 2 R HA 0.714 5.054 4.340 -0.000 0.000 0.297 2 R C -1.373 174.918 176.300 -0.015 0.000 0.969 2 R CA -0.531 55.560 56.100 -0.016 0.000 0.879 2 R CB 2.150 32.442 30.300 -0.012 0.000 1.178 2 R HN 0.521 nan 8.270 nan 0.000 0.445 3 c N 2.759 121.349 118.600 -0.016 0.000 2.707 3 c HA 0.512 5.081 4.570 -0.000 0.000 0.313 3 c C 0.111 174.194 174.090 -0.011 0.000 1.209 3 c CA -1.109 55.212 56.329 -0.014 0.000 1.635 3 c CB 1.620 44.120 42.510 -0.018 0.000 2.206 3 c HN 0.688 nan 8.230 nan 0.000 0.485 4 M N 2.364 121.959 119.600 -0.008 0.000 2.249 4 M HA 0.167 4.647 4.480 -0.000 0.000 0.340 4 M C -0.022 176.274 176.300 -0.006 0.000 1.166 4 M CA 0.830 56.127 55.300 -0.006 0.000 1.115 4 M CB -0.396 32.202 32.600 -0.003 0.000 1.606 4 M HN 0.793 nan 8.290 nan 0.000 0.448 5 Q N 2.530 122.327 119.800 -0.005 0.000 2.394 5 Q HA 0.420 4.760 4.340 -0.000 0.000 0.261 5 Q C -1.961 174.037 176.000 -0.002 0.000 1.023 5 Q CA -0.353 55.447 55.803 -0.005 0.000 0.720 5 Q CB 1.070 29.804 28.738 -0.007 0.000 1.241 5 Q HN 0.817 nan 8.270 nan 0.000 0.483 6 c N 4.273 122.873 118.600 -0.000 0.000 2.369 6 c HA 0.528 5.098 4.570 -0.000 0.000 0.322 6 c C -0.154 173.938 174.090 0.003 0.000 1.258 6 c CA -0.935 55.395 56.329 0.002 0.000 1.487 6 c CB 1.035 43.547 42.510 0.003 0.000 2.165 6 c HN 0.770 nan 8.230 nan 0.000 0.483 7 K N 1.069 121.470 120.400 0.002 0.000 2.126 7 K HA 0.251 4.571 4.320 -0.000 0.000 0.257 7 K C 1.434 178.037 176.600 0.005 0.000 1.007 7 K CA 0.036 56.325 56.287 0.003 0.000 0.928 7 K CB 0.751 33.252 32.500 0.002 0.000 1.013 7 K HN 0.864 nan 8.250 nan 0.000 0.473 8 T N -1.473 113.084 114.554 0.006 0.000 2.869 8 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 8 T C 1.417 176.121 174.700 0.006 0.000 1.082 8 T CA 1.711 63.816 62.100 0.008 0.000 1.123 8 T CB -0.356 68.517 68.868 0.009 0.000 0.856 8 T HN 0.701 nan 8.240 nan 0.000 0.499 9 N N 2.169 120.872 118.700 0.004 0.000 2.512 9 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 9 N C 1.644 177.156 175.510 0.003 0.000 1.073 9 N CA 1.226 54.278 53.050 0.003 0.000 0.911 9 N CB -0.795 37.694 38.487 0.002 0.000 0.964 9 N HN 0.776 nan 8.380 nan 0.000 0.447 10 G N 0.232 109.034 108.800 0.004 0.000 2.144 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 10 G C -0.625 174.276 174.900 0.003 0.000 0.988 10 G CA 0.122 45.224 45.100 0.004 0.000 0.659 10 G HN 0.671 nan 8.290 nan 0.000 0.522 11 D N 0.361 120.762 120.400 0.002 0.000 2.325 11 D HA 0.552 5.191 4.640 -0.000 0.000 0.251 11 D C 0.540 176.840 176.300 0.001 0.000 1.196 11 D CA -0.104 53.897 54.000 0.001 0.000 0.866 11 D CB 0.218 41.019 40.800 0.000 0.000 1.101 11 D HN 0.231 nan 8.370 nan 0.000 0.476 12 c N 3.634 122.234 118.600 0.000 0.000 2.667 12 c HA 0.901 5.470 4.570 -0.000 0.000 0.323 12 c C -0.401 173.688 174.090 -0.001 0.000 1.214 12 c CA -0.721 55.607 56.329 -0.000 0.000 1.721 12 c CB 1.210 43.720 42.510 0.000 0.000 2.275 12 c HN 0.876 nan 8.230 nan 0.000 0.491 13 R N 0.310 120.809 120.500 -0.003 0.000 2.728 13 R HA 0.732 5.072 4.340 -0.000 0.000 0.274 13 R C -1.984 174.313 176.300 -0.005 0.000 1.030 13 R CA -0.740 55.358 56.100 -0.003 0.000 0.876 13 R CB 0.247 30.544 30.300 -0.004 0.000 1.259 13 R HN 0.303 nan 8.270 nan 0.000 0.468 14 V N 0.643 120.554 119.914 -0.005 0.000 2.775 14 V HA 0.287 4.407 4.120 -0.000 0.000 0.299 14 V C 0.059 176.147 176.094 -0.009 0.000 1.062 14 V CA -0.048 62.247 62.300 -0.007 0.000 1.063 14 V CB 1.212 33.031 31.823 -0.007 0.000 0.994 14 V HN 0.744 nan 8.190 nan 0.000 0.483 15 E N 2.534 122.728 120.200 -0.011 0.000 2.246 15 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 15 E C -1.050 175.539 176.600 -0.017 0.000 0.880 15 E CA -0.727 55.665 56.400 -0.014 0.000 0.762 15 E CB 1.389 31.080 29.700 -0.016 0.000 1.180 15 E HN 0.691 nan 8.360 nan 0.000 0.416 16 E N 2.693 122.884 120.200 -0.017 0.000 2.257 16 E HA 0.115 4.465 4.350 -0.000 0.000 0.278 16 E C -0.274 176.311 176.600 -0.026 0.000 1.049 16 E CA -0.193 56.196 56.400 -0.019 0.000 0.876 16 E CB 0.732 30.423 29.700 -0.016 0.000 1.035 16 E HN 0.425 nan 8.360 nan 0.000 0.419 17 c N 2.789 121.370 118.600 -0.032 0.000 2.632 17 c HA 0.380 4.950 4.570 -0.000 0.000 0.415 17 c C 1.292 175.355 174.090 -0.045 0.000 1.332 17 c CA -0.596 55.705 56.329 -0.046 0.000 1.874 17 c CB -0.422 42.057 42.510 -0.052 0.000 2.596 17 c HN 0.775 nan 8.230 nan 0.000 0.590 18 A N 3.681 126.468 122.820 -0.055 0.000 2.366 18 A HA 0.436 4.756 4.320 -0.000 0.000 0.250 18 A C 0.087 177.641 177.584 -0.051 0.000 1.099 18 A CA -0.312 51.697 52.037 -0.047 0.000 0.794 18 A CB 0.076 19.048 19.000 -0.047 0.000 1.056 18 A HN 0.876 nan 8.150 nan 0.000 0.499 19 L N 0.607 121.812 121.223 -0.031 0.000 2.499 19 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 19 L C 1.534 178.388 176.870 -0.026 0.000 1.195 19 L CA 1.505 56.333 54.840 -0.021 0.000 0.882 19 L CB 0.318 42.374 42.059 -0.005 0.000 1.133 19 L HN 1.224 nan 8.230 nan 0.000 0.483 20 G N 1.928 110.714 108.800 -0.024 0.000 2.195 20 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 20 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 20 G C 0.244 175.079 174.900 -0.108 0.000 0.984 20 G CA -0.390 44.700 45.100 -0.016 0.000 0.633 20 G HN 0.557 nan 8.290 nan 0.000 0.525 21 Q N 1.405 121.108 119.800 -0.162 0.000 2.466 21 Q HA 0.364 4.704 4.340 -0.000 0.000 0.242 21 Q C -0.599 175.338 176.000 -0.105 0.000 1.046 21 Q CA 0.017 55.691 55.803 -0.214 0.000 0.841 21 Q CB 1.060 29.643 28.738 -0.259 0.000 1.193 21 Q HN 0.659 nan 8.270 nan 0.000 0.508 22 D N 2.620 122.979 120.400 -0.069 0.000 2.788 22 D HA 0.226 4.865 4.640 -0.000 0.000 0.289 22 D C -0.234 176.048 176.300 -0.029 0.000 1.340 22 D CA -0.128 53.848 54.000 -0.040 0.000 0.831 22 D CB 0.392 41.177 40.800 -0.026 0.000 1.103 22 D HN 0.278 nan 8.370 nan 0.000 0.476 23 L N -0.213 120.990 121.223 -0.033 0.000 2.327 23 L HA 0.559 4.899 4.340 -0.000 0.000 0.258 23 L C -0.743 176.112 176.870 -0.024 0.000 1.024 23 L CA -0.883 53.944 54.840 -0.021 0.000 0.825 23 L CB 2.705 44.759 42.059 -0.008 0.000 1.386 23 L HN 0.035 nan 8.230 nan 0.000 0.417 24 c N 0.809 119.399 118.600 -0.016 0.000 2.493 24 c HA 0.781 5.351 4.570 -0.000 0.000 0.326 24 c C -0.331 173.755 174.090 -0.007 0.000 1.200 24 c CA -0.747 55.574 56.329 -0.014 0.000 1.739 24 c CB 1.373 43.875 42.510 -0.013 0.000 2.300 24 c HN 0.804 nan 8.230 nan 0.000 0.500 25 R N 0.658 121.156 120.500 -0.004 0.000 2.686 25 R HA 0.788 5.128 4.340 -0.000 0.000 0.286 25 R C -1.093 175.208 176.300 0.002 0.000 0.969 25 R CA -0.171 55.930 56.100 0.001 0.000 0.898 25 R CB 0.537 30.841 30.300 0.007 0.000 1.183 25 R HN 0.531 nan 8.270 nan 0.000 0.456 26 T N 1.878 116.434 114.554 0.003 0.000 2.797 26 T HA 0.516 4.865 4.350 -0.000 0.000 0.279 26 T C -0.763 173.943 174.700 0.010 0.000 0.991 26 T CA -0.526 61.578 62.100 0.006 0.000 0.979 26 T CB 1.648 70.519 68.868 0.005 0.000 0.943 26 T HN 0.612 nan 8.240 nan 0.000 0.444 27 T N 4.053 118.615 114.554 0.014 0.000 2.824 27 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 27 T C -0.448 174.266 174.700 0.023 0.000 0.993 27 T CA -0.551 61.560 62.100 0.018 0.000 0.967 27 T CB 0.592 69.471 68.868 0.018 0.000 0.960 27 T HN 0.418 nan 8.240 nan 0.000 0.441 28 I N 2.876 123.463 120.570 0.029 0.000 2.466 28 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 28 I C -0.791 175.349 176.117 0.038 0.000 1.026 28 I CA -1.208 60.114 61.300 0.035 0.000 1.078 28 I CB 2.098 40.125 38.000 0.044 0.000 1.249 28 I HN 0.251 nan 8.210 nan 0.000 0.429 29 V N 6.256 126.191 119.914 0.036 0.000 2.409 29 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 29 V C -0.095 176.020 176.094 0.035 0.000 1.020 29 V CA -0.701 61.619 62.300 0.033 0.000 0.848 29 V CB 1.592 33.434 31.823 0.031 0.000 0.990 29 V HN 0.689 nan 8.190 nan 0.000 0.430 30 R N 4.782 125.304 120.500 0.036 0.000 2.295 30 R HA 0.615 4.955 4.340 -0.000 0.000 0.324 30 R C -1.474 174.857 176.300 0.052 0.000 0.968 30 R CA -0.818 55.313 56.100 0.052 0.000 0.837 30 R CB 1.487 31.827 30.300 0.067 0.000 1.133 30 R HN 0.386 nan 8.270 nan 0.000 0.450 31 L N 3.828 125.089 121.223 0.063 0.000 2.277 31 L HA 0.319 4.658 4.340 -0.000 0.000 0.284 31 L C -0.831 176.110 176.870 0.119 0.000 1.028 31 L CA -0.663 54.217 54.840 0.067 0.000 0.835 31 L CB 0.401 42.479 42.059 0.033 0.000 1.215 31 L HN 0.641 nan 8.230 nan 0.000 0.425 32 W N 4.905 126.178 121.300 -0.045 0.000 2.529 32 W HA 0.578 5.238 4.660 -0.000 0.000 0.321 32 W C -0.166 176.336 176.519 -0.029 0.000 1.047 32 W CA -0.194 57.130 57.345 -0.035 0.000 1.216 32 W CB 1.174 30.610 29.460 -0.040 0.000 1.357 32 W HN 0.413 nan 8.180 nan 0.000 0.489 33 E N 5.998 125.875 120.200 -0.539 0.000 2.367 33 E HA 0.058 4.408 4.350 -0.000 0.000 0.292 33 E C 0.041 176.176 176.600 -0.777 0.000 0.900 33 E CA -0.162 55.963 56.400 -0.458 0.000 0.807 33 E CB 1.653 31.249 29.700 -0.172 0.000 1.337 33 E HN 0.864 nan 8.360 nan 0.000 0.394 34 E N 1.831 121.519 120.200 -0.853 0.000 3.374 34 E HA -0.281 4.068 4.350 -0.000 0.000 0.375 34 E C 0.165 176.307 176.600 -0.764 0.000 1.535 34 E CA 1.827 57.864 56.400 -0.605 0.000 1.664 34 E CB -1.108 28.430 29.700 -0.271 0.000 1.707 34 E HN 0.620 nan 8.360 nan 0.000 0.469 35 G N 1.388 109.941 108.800 -0.413 0.000 3.882 35 G HA2 0.190 4.150 3.960 -0.000 0.000 0.283 35 G HA3 0.190 4.150 3.960 -0.000 0.000 0.283 35 G C -0.426 174.295 174.900 -0.297 0.000 1.283 35 G CA 0.270 45.176 45.100 -0.323 0.000 1.402 35 G HN 0.240 nan 8.290 nan 0.000 0.618 36 E N 0.896 120.847 120.200 -0.415 0.000 2.265 36 E HA 0.217 4.567 4.350 -0.000 0.000 0.262 36 E C -1.133 175.295 176.600 -0.287 0.000 0.889 36 E CA -0.317 55.919 56.400 -0.274 0.000 0.789 36 E CB 1.604 31.182 29.700 -0.203 0.000 1.221 36 E HN 0.278 nan 8.360 nan 0.000 0.414 37 E N 3.074 123.181 120.200 -0.155 0.000 2.179 37 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 37 E C -0.957 175.630 176.600 -0.023 0.000 0.945 37 E CA -1.013 55.356 56.400 -0.051 0.000 0.792 37 E CB 1.915 31.630 29.700 0.024 0.000 1.125 37 E HN 0.242 nan 8.360 nan 0.000 0.397 38 L N 2.705 123.931 121.223 0.004 0.000 2.376 38 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 38 L C -0.945 175.941 176.870 0.026 0.000 0.987 38 L CA -0.298 54.548 54.840 0.009 0.000 0.828 38 L CB 1.720 43.781 42.059 0.002 0.000 1.249 38 L HN 0.496 nan 8.230 nan 0.000 0.409 39 E N 4.217 124.432 120.200 0.025 0.000 2.151 39 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 39 E C -1.657 174.958 176.600 0.025 0.000 0.936 39 E CA -0.715 55.704 56.400 0.031 0.000 0.777 39 E CB 1.092 30.813 29.700 0.034 0.000 1.108 39 E HN 0.518 nan 8.360 nan 0.000 0.401 40 L N 4.737 125.976 121.223 0.026 0.000 2.341 40 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 40 L C -0.930 175.955 176.870 0.024 0.000 1.005 40 L CA -0.944 53.910 54.840 0.022 0.000 0.818 40 L CB 1.731 43.803 42.059 0.022 0.000 1.259 40 L HN 0.396 nan 8.230 nan 0.000 0.418 41 V N 2.772 122.698 119.914 0.020 0.000 2.709 41 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 41 V C -0.511 175.592 176.094 0.015 0.000 1.062 41 V CA -0.717 61.594 62.300 0.019 0.000 0.901 41 V CB 2.381 34.216 31.823 0.019 0.000 1.003 41 V HN 0.754 nan 8.190 nan 0.000 0.425 42 E N 2.888 123.097 120.200 0.014 0.000 2.314 42 E HA 0.638 4.988 4.350 -0.000 0.000 0.272 42 E C -1.518 175.087 176.600 0.009 0.000 0.884 42 E CA -0.824 55.583 56.400 0.010 0.000 0.753 42 E CB 2.463 32.169 29.700 0.011 0.000 1.213 42 E HN 0.620 nan 8.360 nan 0.000 0.432 43 K N 1.347 121.750 120.400 0.005 0.000 2.468 43 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 43 K C -1.231 175.369 176.600 -0.000 0.000 0.932 43 K CA -0.582 55.707 56.287 0.003 0.000 0.794 43 K CB 2.072 34.573 32.500 0.002 0.000 1.241 43 K HN 0.619 nan 8.250 nan 0.000 0.428 44 S N -0.095 115.604 115.700 -0.003 0.000 2.724 44 S HA 0.411 4.880 4.470 -0.000 0.000 0.278 44 S C -0.697 173.893 174.600 -0.016 0.000 1.190 44 S CA -0.945 57.250 58.200 -0.009 0.000 0.860 44 S CB 0.464 63.660 63.200 -0.007 0.000 1.206 44 S HN 0.603 nan 8.310 nan 0.000 0.507 45 c N 1.275 119.858 118.600 -0.027 0.000 2.605 45 c HA 0.859 5.428 4.570 -0.000 0.000 0.404 45 c C 0.918 174.976 174.090 -0.054 0.000 1.284 45 c CA 0.132 56.434 56.329 -0.045 0.000 2.199 45 c CB 0.393 42.866 42.510 -0.061 0.000 2.647 45 c HN 0.906 nan 8.230 nan 0.000 0.604 46 T N 0.255 114.770 114.554 -0.064 0.000 2.787 46 T HA 0.350 4.699 4.350 -0.000 0.000 0.297 46 T C -0.705 173.937 174.700 -0.098 0.000 1.221 46 T CA -0.489 61.582 62.100 -0.048 0.000 1.006 46 T CB 0.812 69.695 68.868 0.025 0.000 1.328 46 T HN 0.752 nan 8.240 nan 0.000 0.509 47 H N 1.047 120.108 119.070 -0.015 0.000 2.679 47 H HA 0.142 4.697 4.556 -0.000 0.000 0.369 47 H C 1.660 176.978 175.328 -0.017 0.000 1.178 47 H CA 0.687 56.726 56.048 -0.014 0.000 1.419 47 H CB 1.141 30.893 29.762 -0.017 0.000 1.458 47 H HN 0.726 nan 8.280 nan 0.000 0.605 48 S N 1.453 117.208 115.700 0.091 0.000 2.419 48 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 48 S C 1.353 175.969 174.600 0.026 0.000 1.016 48 S CA 1.289 59.509 58.200 0.034 0.000 0.974 48 S CB -0.092 63.117 63.200 0.015 0.000 0.786 48 S HN 0.562 nan 8.310 nan 0.000 0.492 49 E N 1.109 121.332 120.200 0.039 0.000 2.482 49 E HA 0.168 4.517 4.350 -0.000 0.000 0.196 49 E C 0.261 176.865 176.600 0.008 0.000 1.047 49 E CA 0.337 56.741 56.400 0.007 0.000 0.869 49 E CB 0.043 29.738 29.700 -0.009 0.000 0.836 49 E HN 0.343 nan 8.360 nan 0.000 0.520 50 K N 0.963 121.377 120.400 0.024 0.000 2.319 50 K HA 0.167 4.486 4.320 -0.000 0.000 0.265 50 K C 0.455 177.063 176.600 0.014 0.000 1.000 50 K CA 0.114 56.412 56.287 0.018 0.000 0.943 50 K CB 0.610 33.126 32.500 0.027 0.000 0.950 50 K HN 0.124 nan 8.250 nan 0.000 0.485 51 T N -1.530 113.033 114.554 0.016 0.000 2.883 51 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 51 T C -0.243 174.479 174.700 0.036 0.000 1.117 51 T CA -1.121 60.996 62.100 0.029 0.000 1.006 51 T CB 1.094 69.988 68.868 0.043 0.000 1.191 51 T HN 0.236 nan 8.240 nan 0.000 0.508 52 N N 2.189 120.915 118.700 0.044 0.000 2.497 52 N HA 0.378 5.117 4.740 -0.000 0.000 0.268 52 N C 0.043 175.611 175.510 0.097 0.000 1.171 52 N CA -0.267 52.807 53.050 0.040 0.000 0.948 52 N CB 0.355 38.844 38.487 0.004 0.000 1.069 52 N HN 0.755 nan 8.380 nan 0.000 0.460 53 R N -0.669 119.876 120.500 0.074 0.000 2.680 53 R HA 0.697 5.037 4.340 -0.000 0.000 0.269 53 R C -1.363 174.981 176.300 0.072 0.000 1.026 53 R CA -0.831 55.330 56.100 0.101 0.000 0.889 53 R CB 1.148 31.483 30.300 0.058 0.000 1.241 53 R HN 0.286 nan 8.270 nan 0.000 0.463 54 T N 1.523 116.131 114.554 0.091 0.000 2.894 54 T HA 0.576 4.926 4.350 -0.000 0.000 0.309 54 T C -1.780 172.970 174.700 0.084 0.000 1.208 54 T CA -0.729 61.416 62.100 0.074 0.000 1.016 54 T CB 1.807 70.709 68.868 0.058 0.000 1.192 54 T HN 0.520 nan 8.240 nan 0.000 0.491 55 L N 1.476 122.752 121.223 0.089 0.000 2.543 55 L HA 0.781 5.121 4.340 -0.000 0.000 0.265 55 L C -1.347 175.598 176.870 0.124 0.000 0.945 55 L CA -0.010 54.902 54.840 0.120 0.000 0.869 55 L CB 2.249 44.394 42.059 0.143 0.000 1.294 55 L HN 0.657 nan 8.230 nan 0.000 0.405 56 S N 3.473 119.249 115.700 0.126 0.000 2.557 56 S HA 0.857 5.327 4.470 -0.000 0.000 0.291 56 S C -1.788 172.890 174.600 0.130 0.000 1.116 56 S CA -0.376 57.849 58.200 0.041 0.000 0.992 56 S CB 1.328 64.534 63.200 0.011 0.000 1.028 56 S HN 0.576 nan 8.310 nan 0.000 0.484 57 Y N 0.221 120.532 120.300 0.018 0.000 2.513 57 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 57 Y C -0.775 175.139 175.900 0.025 0.000 1.055 57 Y CA -1.530 56.579 58.100 0.015 0.000 1.020 57 Y CB 0.812 39.281 38.460 0.015 0.000 1.301 57 Y HN 0.599 nan 8.280 nan 0.000 0.453 58 R N 0.658 121.246 120.500 0.146 0.000 2.486 58 R HA 0.803 5.142 4.340 -0.000 0.000 0.286 58 R C -1.010 175.408 176.300 0.197 0.000 0.999 58 R CA -0.910 55.256 56.100 0.109 0.000 0.993 58 R CB 1.796 32.134 30.300 0.064 0.000 1.084 58 R HN 0.762 nan 8.270 nan 0.000 0.487 59 T N 1.740 116.398 114.554 0.172 0.000 3.201 59 T HA 0.413 4.763 4.350 -0.000 0.000 0.338 59 T C 0.280 175.061 174.700 0.134 0.000 1.095 59 T CA 0.490 62.702 62.100 0.186 0.000 1.426 59 T CB 0.360 69.385 68.868 0.261 0.000 0.956 59 T HN 1.026 nan 8.240 nan 0.000 0.551 60 G N 2.915 111.785 108.800 0.117 0.000 2.523 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.271 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.271 60 G C 0.553 175.517 174.900 0.106 0.000 1.146 60 G CA 0.284 45.442 45.100 0.097 0.000 0.961 60 G HN 0.663 nan 8.290 nan 0.000 0.549 61 L N 1.273 122.557 121.223 0.102 0.000 2.591 61 L HA 0.314 4.654 4.340 -0.000 0.000 0.228 61 L C 1.392 178.372 176.870 0.184 0.000 1.133 61 L CA 0.546 55.464 54.840 0.129 0.000 0.880 61 L CB -0.015 42.094 42.059 0.082 0.000 1.033 61 L HN 0.401 nan 8.230 nan 0.000 0.450 62 K N 1.302 121.796 120.400 0.156 0.000 2.143 62 K HA 0.540 4.860 4.320 -0.000 0.000 0.272 62 K C -0.751 175.953 176.600 0.172 0.000 1.001 62 K CA -0.407 55.984 56.287 0.172 0.000 0.915 62 K CB 1.121 33.684 32.500 0.104 0.000 1.047 62 K HN -0.059 nan 8.250 nan 0.000 0.458 63 I N 2.510 123.211 120.570 0.218 0.000 2.509 63 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 63 I C -0.692 175.395 176.117 -0.049 0.000 1.020 63 I CA -0.842 60.476 61.300 0.031 0.000 1.088 63 I CB 2.377 40.343 38.000 -0.057 0.000 1.267 63 I HN 0.579 nan 8.210 nan 0.000 0.430 64 T N 3.370 117.744 114.554 -0.301 0.000 2.848 64 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 64 T C -0.638 173.850 174.700 -0.353 0.000 0.995 64 T CA -0.699 61.190 62.100 -0.351 0.000 0.970 64 T CB 1.688 70.214 68.868 -0.571 0.000 0.976 64 T HN 0.538 nan 8.240 nan 0.000 0.441 65 S N 3.435 119.048 115.700 -0.145 0.000 2.647 65 S HA 0.585 5.055 4.470 -0.000 0.000 0.300 65 S C -0.782 173.818 174.600 -0.000 0.000 1.129 65 S CA -0.957 57.207 58.200 -0.059 0.000 1.029 65 S CB 0.879 64.070 63.200 -0.014 0.000 1.007 65 S HN 0.457 nan 8.310 nan 0.000 0.484 66 L N 3.091 124.334 121.223 0.033 0.000 2.317 66 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 66 L C 0.302 177.204 176.870 0.052 0.000 1.024 66 L CA -0.389 54.482 54.840 0.052 0.000 0.810 66 L CB 1.534 43.638 42.059 0.075 0.000 1.240 66 L HN 0.831 nan 8.230 nan 0.000 0.427 67 T N 0.373 114.953 114.554 0.044 0.000 2.933 67 T HA 0.522 4.871 4.350 -0.000 0.000 0.305 67 T C -1.051 173.664 174.700 0.025 0.000 1.092 67 T CA -0.622 61.498 62.100 0.033 0.000 1.008 67 T CB 2.672 71.553 68.868 0.023 0.000 1.102 67 T HN 0.726 nan 8.240 nan 0.000 0.469 68 E N 2.253 122.465 120.200 0.020 0.000 2.256 68 E HA 0.633 4.982 4.350 -0.000 0.000 0.268 68 E C -1.553 175.051 176.600 0.007 0.000 0.877 68 E CA -1.002 55.407 56.400 0.015 0.000 0.757 68 E CB 2.199 31.910 29.700 0.019 0.000 1.183 68 E HN 0.682 nan 8.360 nan 0.000 0.418 69 V N 4.086 124.000 119.914 0.000 0.000 2.709 69 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 69 V C -1.670 174.421 176.094 -0.004 0.000 1.062 69 V CA -0.320 61.975 62.300 -0.009 0.000 0.901 69 V CB 1.830 33.640 31.823 -0.022 0.000 1.003 69 V HN 0.536 nan 8.190 nan 0.000 0.425 70 V N 5.425 125.336 119.914 -0.005 0.000 2.925 70 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 70 V C -0.319 175.771 176.094 -0.008 0.000 1.104 70 V CA 0.051 62.349 62.300 -0.003 0.000 0.954 70 V CB 2.016 33.841 31.823 0.003 0.000 1.022 70 V HN 1.441 nan 8.190 nan 0.000 0.427 71 c N 0.843 119.438 118.600 -0.008 0.000 3.311 71 c HA 0.843 5.413 4.570 -0.000 0.000 0.325 71 c C 0.601 174.684 174.090 -0.011 0.000 1.352 71 c CA -0.163 56.160 56.329 -0.011 0.000 1.308 71 c CB 1.281 43.783 42.510 -0.012 0.000 1.619 71 c HN 1.110 nan 8.230 nan 0.000 0.469 72 G N -0.378 108.415 108.800 -0.012 0.000 3.863 72 G HA2 0.379 4.338 3.960 -0.000 0.000 0.290 72 G HA3 0.379 4.338 3.960 -0.000 0.000 0.290 72 G C 0.440 175.333 174.900 -0.012 0.000 1.018 72 G CA -0.044 45.048 45.100 -0.012 0.000 0.824 72 G HN 0.743 nan 8.290 nan 0.000 0.507 73 L N -0.753 120.463 121.223 -0.011 0.000 2.354 73 L HA 0.334 4.673 4.340 -0.000 0.000 0.212 73 L C 0.225 177.089 176.870 -0.010 0.000 1.091 73 L CA 0.450 55.284 54.840 -0.010 0.000 0.828 73 L CB 0.423 42.476 42.059 -0.010 0.000 0.973 73 L HN 0.207 nan 8.230 nan 0.000 0.461 74 D N -1.162 119.232 120.400 -0.010 0.000 4.293 74 D HA -0.035 4.605 4.640 -0.000 0.000 0.180 74 D C -0.006 176.289 176.300 -0.009 0.000 1.264 74 D CA -0.153 53.841 54.000 -0.010 0.000 1.554 74 D CB -0.392 40.402 40.800 -0.009 0.000 2.429 74 D HN 0.091 nan 8.370 nan 0.000 0.601 75 L N 2.234 123.451 121.223 -0.009 0.000 3.781 75 L HA -0.388 3.951 4.340 -0.000 0.000 0.426 75 L C 2.192 179.058 176.870 -0.007 0.000 1.197 75 L CA 0.842 55.678 54.840 -0.008 0.000 0.907 75 L CB -2.539 39.517 42.059 -0.006 0.000 1.812 75 L HN 0.758 nan 8.230 nan 0.000 0.956 76 c N -1.542 117.053 118.600 -0.008 0.000 2.446 76 c HA -0.021 4.549 4.570 -0.000 0.000 0.279 76 c C 2.288 176.374 174.090 -0.007 0.000 1.366 76 c CA 0.715 57.039 56.329 -0.008 0.000 1.763 76 c CB -0.878 41.626 42.510 -0.010 0.000 1.929 76 c HN 0.863 nan 8.230 nan 0.000 0.509 77 N N 1.057 119.753 118.700 -0.006 0.000 2.515 77 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 77 N C 1.533 177.042 175.510 -0.002 0.000 1.182 77 N CA 0.578 53.625 53.050 -0.004 0.000 0.879 77 N CB -0.886 37.598 38.487 -0.004 0.000 0.984 77 N HN 0.785 nan 8.380 nan 0.000 0.453 78 Q N 0.085 119.883 119.800 -0.002 0.000 2.432 78 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 78 Q C 0.428 176.429 176.000 0.002 0.000 0.945 78 Q CA 0.390 56.193 55.803 -0.000 0.000 0.924 78 Q CB 0.107 28.844 28.738 -0.002 0.000 1.016 78 Q HN 0.460 nan 8.270 nan 0.000 0.503 79 G N 0.480 109.281 108.800 0.002 0.000 2.857 79 G HA2 0.489 4.449 3.960 -0.000 0.000 0.217 79 G HA3 0.489 4.449 3.960 -0.000 0.000 0.217 79 G C -0.829 174.075 174.900 0.007 0.000 1.357 79 G CA -0.345 44.758 45.100 0.005 0.000 1.033 79 G HN 0.464 nan 8.290 nan 0.000 0.571 88 S N 0.856 116.340 115.700 -0.360 0.000 3.837 88 S HA -0.060 4.410 4.470 -0.000 0.000 0.627 88 S C -0.399 174.116 174.600 -0.143 0.000 0.633 88 S CA 0.514 58.456 58.200 -0.429 0.000 1.421 88 S CB -0.768 62.042 63.200 -0.650 0.000 0.844 88 S HN 0.922 nan 8.310 nan 0.000 0.880 89 R N 0.949 121.432 120.500 -0.028 0.000 3.901 89 R HA 0.664 5.004 4.340 -0.000 0.000 0.145 89 R C 0.935 177.218 176.300 -0.029 0.000 1.166 89 R CA 0.485 56.580 56.100 -0.007 0.000 1.031 89 R CB -0.517 29.808 30.300 0.041 0.000 1.380 89 R HN 0.354 nan 8.270 nan 0.000 0.464 90 S N -0.575 115.112 115.700 -0.022 0.000 2.798 90 S HA 0.725 5.195 4.470 -0.000 0.000 0.312 90 S C -1.120 173.339 174.600 -0.235 0.000 1.122 90 S CA -0.924 57.171 58.200 -0.174 0.000 0.949 90 S CB 1.046 64.068 63.200 -0.298 0.000 1.235 90 S HN 0.253 nan 8.310 nan 0.000 0.552 91 R N 0.318 120.583 120.500 -0.392 0.000 2.561 91 R HA 0.563 4.902 4.340 -0.000 0.000 0.297 91 R C -1.012 175.051 176.300 -0.396 0.000 0.969 91 R CA -0.415 55.538 56.100 -0.246 0.000 0.879 91 R CB 1.233 31.457 30.300 -0.127 0.000 1.178 91 R HN 0.628 nan 8.270 nan 0.000 0.445 92 Y N 0.933 121.232 120.300 -0.001 0.000 2.756 92 Y HA 0.337 4.887 4.550 -0.001 0.000 0.131 92 Y C 0.193 176.096 175.900 0.005 0.000 0.878 92 Y CA -0.518 57.584 58.100 0.004 0.000 1.735 92 Y CB -0.198 38.268 38.460 0.009 0.000 1.144 92 Y HN 0.274 nan 8.280 nan 0.000 0.356 93 L N 2.216 123.564 121.223 0.209 0.000 2.410 93 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 93 L C 0.011 176.927 176.870 0.078 0.000 1.144 93 L CA -0.007 54.900 54.840 0.111 0.000 0.863 93 L CB 0.178 42.294 42.059 0.094 0.000 1.140 93 L HN 0.321 nan 8.230 nan 0.000 0.463 94 E N 4.108 124.340 120.200 0.053 0.000 2.283 94 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 94 E C -1.357 175.266 176.600 0.039 0.000 1.027 94 E CA -0.456 55.967 56.400 0.038 0.000 0.843 94 E CB 0.828 30.544 29.700 0.026 0.000 1.062 94 E HN 0.725 nan 8.360 nan 0.000 0.401 95 c N 4.106 122.728 118.600 0.037 0.000 2.898 95 c HA 0.447 5.017 4.570 -0.000 0.000 0.304 95 c C -0.266 173.844 174.090 0.034 0.000 1.237 95 c CA -1.009 55.342 56.329 0.037 0.000 1.529 95 c CB 0.908 43.443 42.510 0.041 0.000 2.021 95 c HN 0.655 nan 8.230 nan 0.000 0.474 96 I N 2.307 122.895 120.570 0.030 0.000 2.634 96 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 96 I C 0.606 176.727 176.117 0.006 0.000 1.124 96 I CA 1.099 62.415 61.300 0.026 0.000 1.417 96 I CB 0.948 38.962 38.000 0.023 0.000 1.396 96 I HN 0.696 nan 8.210 nan 0.000 0.571 97 S N 4.759 120.467 115.700 0.014 0.000 2.549 97 S HA 0.830 5.300 4.470 -0.000 0.000 0.280 97 S C -0.709 173.896 174.600 0.008 0.000 1.109 97 S CA -0.394 57.820 58.200 0.023 0.000 0.905 97 S CB 1.255 64.504 63.200 0.082 0.000 1.081 97 S HN 0.892 nan 8.310 nan 0.000 0.477 98 c N 0.908 119.501 118.600 -0.011 0.000 3.253 98 c HA 1.032 5.601 4.570 -0.000 0.000 0.362 98 c C -0.210 173.872 174.090 -0.014 0.000 1.487 98 c CA -0.130 56.202 56.329 0.005 0.000 1.179 98 c CB 0.631 43.078 42.510 -0.104 0.000 1.660 98 c HN 1.332 nan 8.230 nan 0.000 0.438 99 G N -0.345 108.456 108.800 0.002 0.000 2.655 99 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 99 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 99 G C 0.082 174.984 174.900 0.004 0.000 1.485 99 G CA 0.516 45.566 45.100 -0.084 0.000 0.869 99 G HN 2.159 nan 8.290 nan 0.000 0.540 100 S N -0.278 115.418 115.700 -0.007 0.000 2.561 100 S HA -0.068 4.401 4.470 -0.000 0.000 0.225 100 S C 2.352 176.980 174.600 0.046 0.000 0.977 100 S CA 1.790 60.018 58.200 0.046 0.000 0.926 100 S CB -0.143 63.094 63.200 0.061 0.000 0.769 100 S HN 1.561 nan 8.310 nan 0.000 0.533 101 S N 2.085 117.814 115.700 0.047 0.000 2.428 101 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 101 S C 1.194 175.836 174.600 0.070 0.000 1.014 101 S CA 0.925 59.162 58.200 0.063 0.000 0.957 101 S CB -0.503 62.749 63.200 0.088 0.000 0.784 101 S HN 0.779 nan 8.310 nan 0.000 0.499 102 D N -0.334 120.113 120.400 0.079 0.000 2.501 102 D HA 0.191 4.830 4.640 -0.000 0.000 0.226 102 D C 0.730 177.071 176.300 0.068 0.000 1.198 102 D CA -0.231 53.813 54.000 0.073 0.000 0.830 102 D CB 0.030 40.879 40.800 0.081 0.000 1.014 102 D HN 0.174 nan 8.370 nan 0.000 0.496 103 M N 0.093 119.734 119.600 0.067 0.000 2.875 103 M HA -0.279 4.200 4.480 -0.000 0.000 0.178 103 M C 1.428 177.773 176.300 0.076 0.000 0.644 103 M CA 0.782 56.123 55.300 0.067 0.000 0.665 103 M CB -2.467 30.167 32.600 0.056 0.000 2.406 103 M HN 0.303 nan 8.290 nan 0.000 0.333 104 S N -0.480 115.273 115.700 0.089 0.000 2.370 104 S HA -0.160 4.309 4.470 -0.000 0.000 0.226 104 S C 1.771 176.476 174.600 0.176 0.000 1.033 104 S CA 1.845 60.115 58.200 0.117 0.000 1.011 104 S CB -0.098 63.177 63.200 0.125 0.000 0.852 104 S HN 0.731 nan 8.310 nan 0.000 0.457 105 c N 1.169 119.854 118.600 0.142 0.000 2.442 105 c HA 0.014 4.584 4.570 -0.000 0.000 0.279 105 c C 2.654 176.852 174.090 0.179 0.000 1.237 105 c CA 1.162 57.595 56.329 0.172 0.000 1.722 105 c CB -1.649 40.866 42.510 0.008 0.000 2.056 105 c HN 0.656 nan 8.230 nan 0.000 0.469 106 E N 0.286 120.525 120.200 0.064 0.000 2.130 106 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 106 E C 2.126 178.740 176.600 0.024 0.000 0.998 106 E CA 1.193 57.609 56.400 0.027 0.000 0.806 106 E CB -0.198 29.531 29.700 0.050 0.000 0.738 106 E HN 0.534 nan 8.360 nan 0.000 0.459 107 R N -1.139 119.381 120.500 0.032 0.000 2.317 107 R HA 0.154 4.493 4.340 -0.000 0.000 0.208 107 R C 0.841 177.107 176.300 -0.057 0.000 0.914 107 R CA 0.507 56.607 56.100 -0.001 0.000 1.060 107 R CB 0.468 30.777 30.300 0.016 0.000 1.015 107 R HN 0.281 nan 8.270 nan 0.000 0.498 108 G N 1.732 110.461 108.800 -0.119 0.000 2.155 108 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 108 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 108 G C 0.184 174.855 174.900 -0.382 0.000 0.983 108 G CA -0.010 44.825 45.100 -0.440 0.000 0.676 108 G HN 0.330 nan 8.290 nan 0.000 0.528 109 R N 1.000 121.454 120.500 -0.077 0.000 4.138 109 R HA 0.244 4.584 4.340 -0.000 0.000 0.206 109 R C 0.203 176.602 176.300 0.167 0.000 1.667 109 R CA -0.188 55.924 56.100 0.021 0.000 1.481 109 R CB -0.202 30.127 30.300 0.049 0.000 1.388 109 R HN 0.656 nan 8.270 nan 0.000 0.776 110 H N 0.514 119.597 119.070 0.020 0.000 2.511 110 H HA 0.201 4.756 4.556 -0.001 0.000 0.346 110 H C 0.173 175.519 175.328 0.030 0.000 1.128 110 H CA -0.463 55.600 56.048 0.025 0.000 1.342 110 H CB 1.293 31.064 29.762 0.016 0.000 1.470 110 H HN 0.213 nan 8.280 nan 0.000 0.546 111 Q N 0.645 120.541 119.800 0.160 0.000 2.587 111 Q HA 0.347 4.687 4.340 -0.000 0.000 0.293 111 Q C -0.911 175.134 176.000 0.075 0.000 1.083 111 Q CA -1.120 54.742 55.803 0.098 0.000 0.792 111 Q CB 2.534 31.323 28.738 0.085 0.000 1.484 111 Q HN 0.711 nan 8.270 nan 0.000 0.446 112 S N 0.455 116.186 115.700 0.052 0.000 2.549 112 S HA 0.778 5.248 4.470 -0.000 0.000 0.297 112 S C -0.916 173.697 174.600 0.021 0.000 1.115 112 S CA -0.672 57.550 58.200 0.037 0.000 1.059 112 S CB 0.885 64.104 63.200 0.031 0.000 1.046 112 S HN 0.576 nan 8.310 nan 0.000 0.506 113 L N 1.698 122.932 121.223 0.017 0.000 2.455 113 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 113 L C -1.257 175.617 176.870 0.006 0.000 0.968 113 L CA -0.510 54.330 54.840 -0.000 0.000 0.827 113 L CB 2.295 44.360 42.059 0.010 0.000 1.317 113 L HN 0.851 nan 8.230 nan 0.000 0.407 114 Q N 2.367 122.163 119.800 -0.008 0.000 2.271 114 Q HA 0.382 4.722 4.340 -0.000 0.000 0.258 114 Q C -0.704 175.316 176.000 0.034 0.000 0.936 114 Q CA -0.686 55.125 55.803 0.014 0.000 0.909 114 Q CB 2.351 31.085 28.738 -0.006 0.000 1.253 114 Q HN 0.607 nan 8.270 nan 0.000 0.440 115 c N 1.326 119.973 118.600 0.078 0.000 2.705 115 c HA 0.109 4.679 4.570 -0.000 0.000 0.382 115 c C 1.740 175.939 174.090 0.182 0.000 1.322 115 c CA -0.099 56.294 56.329 0.105 0.000 2.290 115 c CB 0.228 42.799 42.510 0.102 0.000 2.650 115 c HN 0.982 nan 8.230 nan 0.000 0.695 116 R N -0.007 120.600 120.500 0.179 0.000 2.250 116 R HA 0.121 4.461 4.340 -0.000 0.000 0.194 116 R C 0.235 176.694 176.300 0.265 0.000 0.927 116 R CA 0.454 56.706 56.100 0.254 0.000 1.052 116 R CB 0.248 30.673 30.300 0.208 0.000 1.055 116 R HN 0.791 nan 8.270 nan 0.000 0.537 117 S N 1.104 116.827 115.700 0.039 0.000 2.537 117 S HA 0.311 4.780 4.470 -0.000 0.000 0.301 117 S C -2.243 172.058 174.600 -0.498 0.000 1.092 117 S CA -1.511 56.538 58.200 -0.252 0.000 1.048 117 S CB 1.956 65.056 63.200 -0.165 0.000 1.053 117 S HN 0.031 nan 8.310 nan 0.000 0.501 118 P HA -0.011 nan 4.420 nan 0.000 0.230 118 P C 0.531 177.677 177.300 -0.256 0.000 1.158 118 P CA 0.815 63.576 63.100 -0.566 0.000 0.769 118 P CB 0.175 31.542 31.700 -0.554 0.000 0.807 119 E N 0.198 120.251 120.200 -0.245 0.000 2.150 119 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 119 E C 0.615 177.148 176.600 -0.111 0.000 0.985 119 E CA 0.630 56.907 56.400 -0.204 0.000 0.814 119 E CB -0.437 29.101 29.700 -0.269 0.000 0.752 119 E HN 0.484 nan 8.360 nan 0.000 0.466 120 E N 0.916 121.081 120.200 -0.058 0.000 2.404 120 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 120 E C -0.043 176.600 176.600 0.072 0.000 1.074 120 E CA 0.226 56.654 56.400 0.046 0.000 0.917 120 E CB 0.611 30.340 29.700 0.048 0.000 0.965 120 E HN 0.106 nan 8.360 nan 0.000 0.433 121 Q N 0.409 120.275 119.800 0.110 0.000 2.552 121 Q HA 0.401 4.740 4.340 -0.000 0.000 0.289 121 Q C -1.048 174.993 176.000 0.068 0.000 1.097 121 Q CA -0.984 54.872 55.803 0.088 0.000 0.812 121 Q CB 1.868 30.667 28.738 0.103 0.000 1.460 121 Q HN 0.535 nan 8.270 nan 0.000 0.452 122 c N 1.736 120.368 118.600 0.054 0.000 2.585 122 c HA 0.425 4.994 4.570 -0.000 0.000 0.406 122 c C 0.044 174.154 174.090 0.033 0.000 1.312 122 c CA -0.471 55.884 56.329 0.044 0.000 1.924 122 c CB -1.223 41.310 42.510 0.038 0.000 2.578 122 c HN 0.462 nan 8.230 nan 0.000 0.580 123 L N 3.118 124.358 121.223 0.028 0.000 2.346 123 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 123 L C -0.438 176.436 176.870 0.007 0.000 1.007 123 L CA -0.070 54.778 54.840 0.012 0.000 0.818 123 L CB 1.419 43.484 42.059 0.010 0.000 1.284 123 L HN 0.547 nan 8.230 nan 0.000 0.424 124 D N 1.854 122.259 120.400 0.008 0.000 2.620 124 D HA 0.434 5.073 4.640 -0.000 0.000 0.252 124 D C -1.516 174.790 176.300 0.010 0.000 1.207 124 D CA -0.153 53.853 54.000 0.011 0.000 0.884 124 D CB 2.309 43.130 40.800 0.035 0.000 1.262 124 D HN 0.190 nan 8.370 nan 0.000 0.552 125 V N 4.378 124.280 119.914 -0.020 0.000 2.540 125 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 125 V C -1.232 174.814 176.094 -0.080 0.000 1.035 125 V CA -0.408 61.857 62.300 -0.059 0.000 0.873 125 V CB 1.776 33.560 31.823 -0.065 0.000 0.992 125 V HN 0.337 nan 8.190 nan 0.000 0.428 126 V N 5.380 125.200 119.914 -0.157 0.000 2.417 126 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 126 V C 0.106 175.995 176.094 -0.341 0.000 1.024 126 V CA -0.280 61.854 62.300 -0.277 0.000 0.861 126 V CB 1.870 33.517 31.823 -0.293 0.000 0.985 126 V HN 0.960 nan 8.190 nan 0.000 0.436 127 T N 4.148 118.498 114.554 -0.340 0.000 3.141 127 T HA 0.339 4.688 4.350 -0.000 0.000 0.377 127 T C -0.502 174.052 174.700 -0.243 0.000 1.258 127 T CA -0.316 61.656 62.100 -0.215 0.000 1.263 127 T CB -0.333 68.496 68.868 -0.065 0.000 1.066 127 T HN 0.618 nan 8.240 nan 0.000 0.546 128 H N 1.530 120.483 119.070 -0.195 0.000 2.640 128 H HA 0.216 4.772 4.556 -0.000 0.000 0.297 128 H C -0.928 174.373 175.328 -0.045 0.000 1.073 128 H CA -0.337 55.692 56.048 -0.031 0.000 1.305 128 H CB 0.845 30.665 29.762 0.096 0.000 1.404 128 H HN 0.557 nan 8.280 nan 0.000 0.459 129 W N 4.199 125.577 121.300 0.131 0.000 2.573 129 W HA 0.353 5.013 4.660 -0.000 0.000 0.326 129 W C -0.155 176.451 176.519 0.145 0.000 1.049 129 W CA -0.302 57.124 57.345 0.134 0.000 1.220 129 W CB 1.325 30.828 29.460 0.072 0.000 1.373 129 W HN 0.344 nan 8.180 nan 0.000 0.507 140 D N 2.555 122.947 120.400 -0.014 0.000 2.443 140 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 140 D C -0.097 176.199 176.300 -0.007 0.000 1.136 140 D CA 0.499 54.504 54.000 0.009 0.000 0.879 140 D CB 0.509 41.342 40.800 0.055 0.000 1.195 140 D HN -0.001 nan 8.370 nan 0.000 0.443 141 D N 1.193 121.573 120.400 -0.034 0.000 2.443 141 D HA -0.001 4.639 4.640 -0.000 0.000 0.239 141 D C 1.207 177.426 176.300 -0.135 0.000 1.136 141 D CA 0.167 54.122 54.000 -0.074 0.000 0.879 141 D CB 0.828 41.562 40.800 -0.110 0.000 1.195 141 D HN 0.299 nan 8.370 nan 0.000 0.443 142 R N 0.881 121.256 120.500 -0.208 0.000 2.148 142 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 142 R C 0.373 176.253 176.300 -0.700 0.000 1.088 142 R CA 0.753 56.560 56.100 -0.488 0.000 0.985 142 R CB 0.203 30.096 30.300 -0.678 0.000 0.880 142 R HN 0.472 nan 8.270 nan 0.000 0.451 143 H N -0.575 118.412 119.070 -0.137 0.000 2.877 143 H HA 0.333 4.889 4.556 -0.001 0.000 0.347 143 H C -1.356 173.864 175.328 -0.180 0.000 1.042 143 H CA -0.810 55.166 56.048 -0.120 0.000 1.276 143 H CB 1.933 31.656 29.762 -0.065 0.000 1.681 143 H HN -0.148 nan 8.280 nan 0.000 0.521 144 L N 2.737 123.907 121.223 -0.089 0.000 2.436 144 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 144 L C -0.343 176.444 176.870 -0.138 0.000 0.974 144 L CA -0.292 54.406 54.840 -0.236 0.000 0.826 144 L CB 2.019 43.892 42.059 -0.310 0.000 1.291 144 L HN 0.519 nan 8.230 nan 0.000 0.406 145 R N 1.254 121.673 120.500 -0.136 0.000 2.574 145 R HA 0.843 5.182 4.340 -0.000 0.000 0.288 145 R C -0.378 175.937 176.300 0.025 0.000 1.004 145 R CA -0.349 55.713 56.100 -0.063 0.000 0.895 145 R CB 2.385 32.612 30.300 -0.122 0.000 1.191 145 R HN 0.855 nan 8.270 nan 0.000 0.444 146 G N 0.931 109.762 108.800 0.053 0.000 2.498 146 G HA2 0.148 4.108 3.960 -0.000 0.000 0.181 146 G HA3 0.148 4.108 3.960 -0.000 0.000 0.181 146 G C -1.395 173.552 174.900 0.077 0.000 1.169 146 G CA -0.459 44.699 45.100 0.096 0.000 0.992 146 G HN 0.610 nan 8.290 nan 0.000 0.490 147 c N 0.374 119.028 118.600 0.089 0.000 2.397 147 c HA 1.044 5.614 4.570 -0.000 0.000 0.343 147 c C 0.893 175.035 174.090 0.087 0.000 1.188 147 c CA 1.066 57.441 56.329 0.077 0.000 1.992 147 c CB 0.540 43.090 42.510 0.068 0.000 2.358 147 c HN 1.995 nan 8.230 nan 0.000 0.518 148 G N 0.716 109.569 108.800 0.089 0.000 2.356 148 G HA2 0.369 4.328 3.960 -0.000 0.000 0.288 148 G HA3 0.369 4.328 3.960 -0.000 0.000 0.288 148 G C -2.270 172.726 174.900 0.161 0.000 1.302 148 G CA -0.490 44.674 45.100 0.107 0.000 0.887 148 G HN 0.643 nan 8.290 nan 0.000 0.521 149 Y N -0.084 120.215 120.300 -0.002 0.000 2.386 149 Y HA 0.797 5.346 4.550 -0.000 0.000 0.334 149 Y C -0.651 175.244 175.900 -0.009 0.000 1.002 149 Y CA -0.857 57.236 58.100 -0.011 0.000 1.068 149 Y CB 1.550 39.995 38.460 -0.025 0.000 1.203 149 Y HN 0.624 nan 8.280 nan 0.000 0.443 150 L N 7.155 128.127 121.223 -0.418 0.000 2.376 150 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 150 L C -2.441 174.204 176.870 -0.375 0.000 1.013 150 L CA -2.379 52.299 54.840 -0.270 0.000 0.822 150 L CB 2.953 44.923 42.059 -0.147 0.000 1.388 150 L HN 0.487 nan 8.230 nan 0.000 0.413 151 P HA 0.094 nan 4.420 nan 0.000 0.265 151 P C 0.486 177.686 177.300 -0.167 0.000 1.222 151 P CA 0.592 63.589 63.100 -0.171 0.000 0.767 151 P CB 0.691 32.332 31.700 -0.099 0.000 0.801 152 G N 2.045 110.741 108.800 -0.173 0.000 2.141 152 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.164 152 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.164 152 G C 0.825 175.627 174.900 -0.164 0.000 1.009 152 G CA -0.111 44.908 45.100 -0.135 0.000 0.677 152 G HN 0.568 nan 8.290 nan 0.000 0.508 153 c N 0.384 118.835 118.600 -0.249 0.000 2.863 153 c HA 0.250 4.820 4.570 -0.000 0.000 0.288 153 c C -1.123 172.889 174.090 -0.130 0.000 1.289 153 c CA 1.487 57.654 56.329 -0.269 0.000 1.720 153 c CB -0.553 41.621 42.510 -0.561 0.000 2.153 153 c HN 0.437 nan 8.230 nan 0.000 0.497 154 P HA 0.308 nan 4.420 nan 0.000 0.250 154 P C 0.119 177.409 177.300 -0.018 0.000 1.161 154 P CA 2.174 65.274 63.100 0.001 0.000 0.863 154 P CB -0.626 31.098 31.700 0.041 0.000 0.827 155 G N 2.404 111.194 108.800 -0.017 0.000 2.341 155 G HA2 0.161 4.121 3.960 -0.000 0.000 0.196 155 G HA3 0.161 4.121 3.960 -0.000 0.000 0.196 155 G C -0.917 173.957 174.900 -0.042 0.000 1.231 155 G CA -0.077 45.013 45.100 -0.016 0.000 1.155 155 G HN 0.800 nan 8.290 nan 0.000 0.529 156 S N -0.407 115.255 115.700 -0.063 0.000 2.556 156 S HA 0.823 5.293 4.470 -0.000 0.000 0.271 156 S C -0.911 173.530 174.600 -0.264 0.000 1.135 156 S CA 0.238 58.348 58.200 -0.149 0.000 0.858 156 S CB 2.265 65.466 63.200 0.001 0.000 1.114 156 S HN 2.369 nan 8.310 nan 0.000 0.468 157 N N -0.607 117.749 118.700 -0.573 0.000 2.484 157 N HA 0.774 5.514 4.740 -0.000 0.000 0.269 157 N C -0.722 174.248 175.510 -0.900 0.000 1.237 157 N CA -0.568 52.185 53.050 -0.496 0.000 0.838 157 N CB 1.338 39.710 38.487 -0.192 0.000 1.593 157 N HN 1.057 nan 8.380 nan 0.000 0.485 158 G N -0.699 107.880 108.800 -0.368 0.000 2.696 158 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 158 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 158 G C -2.238 172.852 174.900 0.318 0.000 1.398 158 G CA -0.826 44.234 45.100 -0.067 0.000 0.920 158 G HN 0.620 nan 8.290 nan 0.000 0.492 159 F N 2.534 122.656 119.950 0.288 0.000 2.615 159 F HA 0.679 5.206 4.527 -0.000 0.000 0.312 159 F C -1.117 174.940 175.800 0.427 0.000 1.119 159 F CA -0.736 57.437 58.000 0.289 0.000 0.979 159 F CB 2.011 41.118 39.000 0.178 0.000 1.266 159 F HN 0.827 nan 8.300 nan 0.000 0.444 160 H N 3.849 122.486 119.070 -0.722 0.000 2.996 160 H HA 0.628 5.184 4.556 -0.001 0.000 0.368 160 H C -1.824 173.075 175.328 -0.715 0.000 1.185 160 H CA -0.770 55.010 56.048 -0.447 0.000 1.160 160 H CB 1.974 31.669 29.762 -0.111 0.000 1.820 160 H HN 0.782 nan 8.280 nan 0.000 0.547 161 N N 1.261 119.772 118.700 -0.315 0.000 3.574 161 N HA 0.018 4.758 4.740 -0.000 0.000 0.340 161 N C 0.400 175.914 175.510 0.007 0.000 1.650 161 N CA -0.061 52.852 53.050 -0.228 0.000 0.762 161 N CB -0.423 38.037 38.487 -0.046 0.000 2.206 161 N HN 0.569 nan 8.380 nan 0.000 0.621 162 N N -0.901 117.830 118.700 0.052 0.000 2.192 162 N HA -0.199 4.540 4.740 -0.000 0.000 0.188 162 N C -0.076 175.560 175.510 0.209 0.000 1.013 162 N CA 2.219 55.386 53.050 0.196 0.000 0.863 162 N CB -0.455 38.249 38.487 0.361 0.000 0.990 162 N HN 0.756 nan 8.380 nan 0.000 0.430 163 D N -3.492 117.032 120.400 0.207 0.000 2.582 163 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 163 D C -0.781 175.625 176.300 0.178 0.000 1.334 163 D CA -0.471 53.660 54.000 0.219 0.000 0.805 163 D CB -0.104 40.857 40.800 0.268 0.000 1.087 163 D HN 0.026 nan 8.370 nan 0.000 0.499 164 T N 0.410 115.056 114.554 0.154 0.000 2.993 164 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 164 T C -1.800 173.054 174.700 0.256 0.000 1.115 164 T CA -0.713 61.427 62.100 0.066 0.000 1.027 164 T CB 1.638 70.503 68.868 -0.005 0.000 1.116 164 T HN 0.150 nan 8.240 nan 0.000 0.464 165 F N 4.110 124.084 119.950 0.039 0.000 2.579 165 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 165 F C -0.538 175.329 175.800 0.112 0.000 1.162 165 F CA -0.733 57.331 58.000 0.106 0.000 0.946 165 F CB 0.953 39.978 39.000 0.042 0.000 1.211 165 F HN 0.652 nan 8.300 nan 0.000 0.447 166 H N 6.917 125.895 119.070 -0.155 0.000 2.466 166 H HA 0.443 4.998 4.556 -0.000 0.000 0.338 166 H C -2.142 172.989 175.328 -0.329 0.000 1.091 166 H CA -0.485 55.355 56.048 -0.346 0.000 1.207 166 H CB 1.927 31.529 29.762 -0.266 0.000 1.466 166 H HN 0.737 nan 8.280 nan 0.000 0.493 167 F N 5.022 124.278 119.950 -1.157 0.000 2.581 167 F HA 0.403 4.929 4.527 -0.001 0.000 0.311 167 F C -1.796 173.581 175.800 -0.706 0.000 1.113 167 F CA -0.775 56.706 58.000 -0.863 0.000 0.935 167 F CB 1.688 40.405 39.000 -0.471 0.000 1.232 167 F HN 0.524 nan 8.300 nan 0.000 0.445 168 L N 6.188 126.916 121.223 -0.825 0.000 2.409 168 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 168 L C -1.680 175.023 176.870 -0.277 0.000 0.980 168 L CA -0.427 54.192 54.840 -0.368 0.000 0.826 168 L CB 1.550 43.455 42.059 -0.257 0.000 1.268 168 L HN 0.679 nan 8.230 nan 0.000 0.407 169 K N 4.791 125.178 120.400 -0.021 0.000 2.324 169 K HA 0.666 4.986 4.320 -0.000 0.000 0.253 169 K C -1.913 174.690 176.600 0.004 0.000 0.932 169 K CA -0.587 55.728 56.287 0.046 0.000 0.799 169 K CB 1.855 34.464 32.500 0.182 0.000 1.154 169 K HN 0.720 nan 8.250 nan 0.000 0.425 170 c N 5.655 124.251 118.600 -0.006 0.000 2.607 170 c HA 0.761 5.331 4.570 -0.000 0.000 0.350 170 c C -1.119 172.978 174.090 0.012 0.000 1.101 170 c CA -0.331 55.991 56.329 -0.012 0.000 1.282 170 c CB -0.922 41.550 42.510 -0.063 0.000 1.825 170 c HN 0.970 nan 8.230 nan 0.000 0.460 171 c N 5.015 123.632 118.600 0.028 0.000 3.173 171 c HA 0.743 5.313 4.570 -0.000 0.000 0.310 171 c C 0.053 174.169 174.090 0.043 0.000 1.306 171 c CA -0.462 55.888 56.329 0.036 0.000 1.426 171 c CB 1.662 44.194 42.510 0.036 0.000 1.800 171 c HN 0.900 nan 8.230 nan 0.000 0.470 172 N N -0.091 118.635 118.700 0.043 0.000 2.275 172 N HA 0.207 4.947 4.740 -0.000 0.000 0.236 172 N C -0.084 175.450 175.510 0.041 0.000 1.154 172 N CA 0.167 53.244 53.050 0.045 0.000 0.866 172 N CB 0.130 38.644 38.487 0.044 0.000 1.093 172 N HN 1.030 nan 8.380 nan 0.000 0.515 173 T N -3.513 111.064 114.554 0.038 0.000 2.912 173 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 173 T C -0.062 174.659 174.700 0.035 0.000 1.030 173 T CA -0.520 61.601 62.100 0.035 0.000 1.020 173 T CB 1.084 69.970 68.868 0.030 0.000 1.056 173 T HN 0.007 nan 8.240 nan 0.000 0.480 174 T N 3.629 118.204 114.554 0.034 0.000 2.765 174 T HA 0.044 4.393 4.350 -0.000 0.000 0.275 174 T C 0.615 175.333 174.700 0.031 0.000 1.007 174 T CA 0.584 62.703 62.100 0.033 0.000 1.175 174 T CB -0.432 68.453 68.868 0.028 0.000 0.993 174 T HN 0.795 nan 8.240 nan 0.000 0.510 175 K N 0.613 121.033 120.400 0.033 0.000 3.071 175 K HA -0.234 4.086 4.320 -0.000 0.000 0.262 175 K C 1.406 178.025 176.600 0.032 0.000 0.977 175 K CA 0.615 56.922 56.287 0.033 0.000 0.721 175 K CB -2.274 30.245 32.500 0.033 0.000 1.293 175 K HN 0.944 nan 8.250 nan 0.000 0.475 176 c N -0.925 117.694 118.600 0.032 0.000 2.562 176 c HA 0.045 4.614 4.570 -0.000 0.000 0.266 176 c C 1.664 175.773 174.090 0.031 0.000 1.382 176 c CA 0.242 56.589 56.329 0.031 0.000 1.742 176 c CB -0.741 41.788 42.510 0.033 0.000 1.812 176 c HN 0.590 nan 8.230 nan 0.000 0.559 177 N N 2.106 120.822 118.700 0.027 0.000 2.322 177 N HA -0.029 4.711 4.740 -0.000 0.000 0.194 177 N C 0.330 175.848 175.510 0.013 0.000 1.126 177 N CA 0.036 53.097 53.050 0.019 0.000 0.845 177 N CB -0.589 37.905 38.487 0.011 0.000 0.976 177 N HN 0.884 nan 8.380 nan 0.000 0.475 178 E N 0.315 120.533 120.200 0.030 0.000 2.409 178 E HA 0.421 4.770 4.350 -0.000 0.000 0.257 178 E C 0.360 176.992 176.600 0.053 0.000 1.150 178 E CA -0.160 56.272 56.400 0.053 0.000 0.942 178 E CB 0.611 30.346 29.700 0.057 0.000 0.979 178 E HN 0.219 nan 8.360 nan 0.000 0.447 179 G N 1.054 109.906 108.800 0.085 0.000 2.408 179 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.682 179 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.682 179 G C -2.745 172.209 174.900 0.090 0.000 1.303 179 G CA -0.539 44.598 45.100 0.062 0.000 0.966 179 G HN 0.645 nan 8.290 nan 0.000 0.560 180 P HA 0.420 nan 4.420 nan 0.000 0.269 180 P C 0.658 177.972 177.300 0.023 0.000 1.215 180 P CA -0.123 63.000 63.100 0.038 0.000 0.780 180 P CB 0.283 31.980 31.700 -0.005 0.000 0.898 181 I N -0.559 120.012 120.570 0.001 0.000 2.692 181 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 181 I C 0.267 176.354 176.117 -0.050 0.000 1.159 181 I CA -0.726 60.527 61.300 -0.078 0.000 1.423 181 I CB -0.054 37.775 38.000 -0.285 0.000 1.380 181 I HN 0.045 nan 8.210 nan 0.000 0.580 182 L N 5.457 126.680 121.223 -0.001 0.000 2.367 182 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 182 L C -0.146 176.846 176.870 0.203 0.000 1.129 182 L CA 0.830 55.691 54.840 0.035 0.000 0.839 182 L CB -0.026 42.013 42.059 -0.034 0.000 1.133 182 L HN 0.651 nan 8.230 nan 0.000 0.453 183 E N 3.198 123.466 120.200 0.113 0.000 2.317 183 E HA 0.147 4.497 4.350 -0.000 0.000 0.270 183 E C 0.392 176.898 176.600 -0.157 0.000 0.885 183 E CA -0.711 55.763 56.400 0.123 0.000 0.760 183 E CB 1.971 31.705 29.700 0.057 0.000 1.227 183 E HN 0.549 nan 8.360 nan 0.000 0.434 184 L N 2.311 123.259 121.223 -0.458 0.000 2.189 184 L HA -0.196 4.143 4.340 -0.000 0.000 0.214 184 L C 1.302 177.870 176.870 -0.504 0.000 1.097 184 L CA 2.042 56.346 54.840 -0.894 0.000 0.764 184 L CB -0.104 41.344 42.059 -1.019 0.000 0.900 184 L HN 0.474 nan 8.230 nan 0.000 0.436 185 E N -0.941 119.071 120.200 -0.314 0.000 2.358 185 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 185 E C 1.226 177.721 176.600 -0.175 0.000 1.010 185 E CA 0.465 56.736 56.400 -0.214 0.000 0.856 185 E CB -0.157 29.455 29.700 -0.147 0.000 0.795 185 E HN 0.442 nan 8.360 nan 0.000 0.504 186 N N 0.122 118.717 118.700 -0.176 0.000 2.268 186 N HA 0.099 4.838 4.740 -0.000 0.000 0.204 186 N C -0.573 174.841 175.510 -0.160 0.000 1.124 186 N CA 0.202 53.168 53.050 -0.139 0.000 0.838 186 N CB 0.549 38.972 38.487 -0.108 0.000 0.994 186 N HN 0.148 nan 8.380 nan 0.000 0.489 187 L N 2.344 123.438 121.223 -0.215 0.000 2.296 187 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 187 L C -2.151 174.611 176.870 -0.180 0.000 1.023 187 L CA -1.804 52.910 54.840 -0.211 0.000 0.812 187 L CB 2.013 43.893 42.059 -0.297 0.000 1.223 187 L HN -0.192 nan 8.230 nan 0.000 0.421 188 P HA 0.114 nan 4.420 nan 0.000 0.279 188 P C -1.184 176.060 177.300 -0.094 0.000 1.239 188 P CA -0.631 62.409 63.100 -0.100 0.000 0.789 188 P CB 0.778 32.435 31.700 -0.071 0.000 0.933 189 Q N 2.076 121.827 119.800 -0.083 0.000 2.269 189 Q HA -0.063 4.277 4.340 -0.000 0.000 0.300 189 Q C 1.211 177.185 176.000 -0.043 0.000 1.070 189 Q CA 0.647 56.415 55.803 -0.059 0.000 0.957 189 Q CB -0.176 28.533 28.738 -0.049 0.000 1.131 189 Q HN 0.455 nan 8.270 nan 0.000 0.377 190 N N 1.639 120.320 118.700 -0.032 0.000 2.392 190 N HA 0.092 4.832 4.740 -0.000 0.000 0.177 190 N C 0.935 176.431 175.510 -0.023 0.000 1.066 190 N CA 0.572 53.608 53.050 -0.024 0.000 0.895 190 N CB 0.630 39.109 38.487 -0.014 0.000 0.988 190 N HN 0.668 nan 8.380 nan 0.000 0.457 191 G N -0.369 108.414 108.800 -0.028 0.000 2.259 191 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 191 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 191 G C 0.137 175.015 174.900 -0.035 0.000 1.001 191 G CA -0.063 45.019 45.100 -0.029 0.000 0.627 191 G HN 0.578 nan 8.290 nan 0.000 0.501 192 R N 1.780 122.259 120.500 -0.034 0.000 2.537 192 R HA 0.564 4.904 4.340 -0.000 0.000 0.280 192 R C 0.121 176.378 176.300 -0.072 0.000 1.058 192 R CA 0.472 56.546 56.100 -0.044 0.000 1.057 192 R CB 0.205 30.485 30.300 -0.033 0.000 0.973 192 R HN 0.473 nan 8.270 nan 0.000 0.438 193 Q N 3.569 123.310 119.800 -0.098 0.000 2.330 193 Q HA 0.458 4.797 4.340 -0.000 0.000 0.269 193 Q C -1.098 174.781 176.000 -0.201 0.000 1.022 193 Q CA -0.878 54.829 55.803 -0.160 0.000 0.796 193 Q CB 2.061 30.693 28.738 -0.177 0.000 1.271 193 Q HN 0.610 nan 8.270 nan 0.000 0.450 194 c N 1.287 119.737 118.600 -0.251 0.000 2.779 194 c HA 0.522 5.091 4.570 -0.000 0.000 0.314 194 c C -0.603 173.263 174.090 -0.372 0.000 1.231 194 c CA -0.997 55.189 56.329 -0.238 0.000 1.652 194 c CB 0.681 43.101 42.510 -0.151 0.000 2.198 194 c HN 0.731 nan 8.230 nan 0.000 0.483 195 Y N 0.998 121.228 120.300 -0.117 0.000 2.346 195 Y HA 0.412 4.961 4.550 -0.000 0.000 0.330 195 Y C 0.952 176.722 175.900 -0.216 0.000 1.178 195 Y CA 0.759 58.773 58.100 -0.144 0.000 1.331 195 Y CB 0.856 39.313 38.460 -0.005 0.000 1.253 195 Y HN 0.675 nan 8.280 nan 0.000 0.529 196 S N 2.495 118.069 115.700 -0.211 0.000 2.503 196 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 196 S C -0.861 173.700 174.600 -0.065 0.000 1.087 196 S CA -0.340 57.722 58.200 -0.229 0.000 1.042 196 S CB 0.242 63.144 63.200 -0.495 0.000 1.043 196 S HN 0.945 nan 8.310 nan 0.000 0.489 197 c N 2.333 120.946 118.600 0.020 0.000 3.259 197 c HA 0.932 5.502 4.570 -0.000 0.000 0.344 197 c C -2.010 172.099 174.090 0.031 0.000 1.401 197 c CA -1.119 55.246 56.329 0.062 0.000 1.219 197 c CB 0.425 42.955 42.510 0.033 0.000 1.521 197 c HN 1.161 nan 8.230 nan 0.000 0.455 198 K N 1.148 121.551 120.400 0.005 0.000 2.562 198 K HA 0.920 5.240 4.320 -0.000 0.000 0.267 198 K C 0.001 176.493 176.600 -0.179 0.000 0.938 198 K CA 0.237 56.450 56.287 -0.123 0.000 0.840 198 K CB 1.380 33.913 32.500 0.055 0.000 1.390 198 K HN 2.757 nan 8.250 nan 0.000 0.428 199 G N 1.129 109.600 108.800 -0.548 0.000 2.130 199 G HA2 0.036 3.996 3.960 -0.000 0.000 0.151 199 G HA3 0.036 3.996 3.960 -0.000 0.000 0.151 199 G C -1.604 173.113 174.900 -0.305 0.000 1.173 199 G CA 0.044 44.981 45.100 -0.272 0.000 1.278 199 G HN 1.225 nan 8.290 nan 0.000 0.479 200 N N -0.903 117.745 118.700 -0.088 0.000 2.774 200 N HA 0.574 5.314 4.740 -0.000 0.000 0.264 200 N C 1.083 176.575 175.510 -0.030 0.000 1.415 200 N CA 0.736 53.756 53.050 -0.050 0.000 0.815 200 N CB 1.060 39.566 38.487 0.031 0.000 1.514 200 N HN 1.134 nan 8.380 nan 0.000 0.523 201 S N -1.556 114.125 115.700 -0.031 0.000 2.399 201 S HA -0.190 4.279 4.470 -0.000 0.000 0.231 201 S C 1.333 175.907 174.600 -0.042 0.000 1.022 201 S CA 1.830 60.001 58.200 -0.050 0.000 0.983 201 S CB -1.261 61.908 63.200 -0.051 0.000 0.803 201 S HN 0.878 nan 8.310 nan 0.000 0.480 202 T N -2.282 112.274 114.554 0.004 0.000 3.014 202 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 202 T C 0.365 174.941 174.700 -0.207 0.000 1.060 202 T CA -0.120 61.942 62.100 -0.062 0.000 1.040 202 T CB -0.288 68.576 68.868 -0.007 0.000 0.971 202 T HN 0.564 nan 8.240 nan 0.000 0.497 203 H N 0.224 119.282 119.070 -0.020 0.000 2.953 203 H HA 0.487 5.042 4.556 -0.000 0.000 0.290 203 H C 0.989 176.311 175.328 -0.010 0.000 1.113 203 H CA -0.091 55.953 56.048 -0.006 0.000 1.454 203 H CB 1.212 30.978 29.762 0.007 0.000 1.525 203 H HN 0.416 nan 8.280 nan 0.000 0.505 204 G N 1.488 110.322 108.800 0.056 0.000 2.424 204 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.207 204 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.207 204 G C 0.700 175.605 174.900 0.007 0.000 1.061 204 G CA 0.079 45.203 45.100 0.041 0.000 0.657 204 G HN 0.563 nan 8.290 nan 0.000 0.508 205 c N 2.718 121.299 118.600 -0.033 0.000 2.513 205 c HA 0.775 5.345 4.570 -0.000 0.000 0.281 205 c C 1.021 175.060 174.090 -0.084 0.000 1.501 205 c CA 0.100 56.392 56.329 -0.062 0.000 1.749 205 c CB -0.798 41.650 42.510 -0.104 0.000 2.955 205 c HN 0.593 nan 8.230 nan 0.000 0.532 206 S N 0.088 115.749 115.700 -0.065 0.000 2.578 206 S HA 0.259 4.728 4.470 -0.000 0.000 0.283 206 S C 1.311 175.869 174.600 -0.070 0.000 1.195 206 S CA -0.321 57.829 58.200 -0.084 0.000 1.050 206 S CB 1.060 64.213 63.200 -0.079 0.000 1.012 206 S HN 0.578 nan 8.310 nan 0.000 0.511 207 S N 3.125 118.767 115.700 -0.097 0.000 2.441 207 S HA -0.175 4.295 4.470 -0.000 0.000 0.242 207 S C 1.305 175.939 174.600 0.057 0.000 1.018 207 S CA 1.702 59.895 58.200 -0.010 0.000 0.988 207 S CB -0.447 62.773 63.200 0.034 0.000 0.778 207 S HN 0.816 nan 8.310 nan 0.000 0.498 208 E N 1.082 121.293 120.200 0.019 0.000 2.274 208 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 208 E C 1.604 178.236 176.600 0.052 0.000 0.996 208 E CA 0.871 57.288 56.400 0.028 0.000 0.840 208 E CB -0.022 29.676 29.700 -0.003 0.000 0.772 208 E HN 0.659 nan 8.360 nan 0.000 0.491 209 E N -0.417 119.821 120.200 0.063 0.000 2.562 209 E HA 0.088 4.438 4.350 -0.000 0.000 0.214 209 E C -0.027 176.693 176.600 0.200 0.000 0.979 209 E CA -0.016 56.444 56.400 0.100 0.000 1.002 209 E CB 1.056 30.792 29.700 0.060 0.000 1.048 209 E HN -0.107 nan 8.360 nan 0.000 0.488 210 T N 0.986 115.659 114.554 0.198 0.000 2.799 210 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 210 T C -0.933 174.053 174.700 0.477 0.000 0.973 210 T CA -0.624 61.632 62.100 0.261 0.000 1.035 210 T CB 0.245 69.161 68.868 0.080 0.000 0.932 210 T HN 0.156 nan 8.240 nan 0.000 0.469 211 F N 3.732 123.871 119.950 0.314 0.000 2.643 211 F HA 0.766 5.293 4.527 -0.001 0.000 0.314 211 F C -1.776 174.086 175.800 0.103 0.000 1.096 211 F CA -1.667 56.507 58.000 0.290 0.000 0.953 211 F CB 0.800 39.878 39.000 0.129 0.000 1.345 211 F HN 0.265 nan 8.300 nan 0.000 0.468 212 L N 4.167 125.305 121.223 -0.142 0.000 2.313 212 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 212 L C -0.121 176.569 176.870 -0.300 0.000 1.092 212 L CA -0.887 53.670 54.840 -0.471 0.000 0.831 212 L CB 0.502 42.328 42.059 -0.389 0.000 1.159 212 L HN 0.686 nan 8.230 nan 0.000 0.442 213 I N 0.145 120.482 120.570 -0.390 0.000 2.693 213 I HA 0.505 4.675 4.170 -0.000 0.000 0.303 213 I C -0.751 175.261 176.117 -0.175 0.000 1.025 213 I CA -0.858 60.296 61.300 -0.244 0.000 1.086 213 I CB 2.121 39.937 38.000 -0.307 0.000 1.268 213 I HN 0.330 nan 8.210 nan 0.000 0.440 214 D N 5.296 125.649 120.400 -0.079 0.000 2.336 214 D HA 0.232 4.871 4.640 -0.000 0.000 0.249 214 D C -0.169 176.133 176.300 0.003 0.000 1.213 214 D CA -0.026 53.944 54.000 -0.050 0.000 0.870 214 D CB 1.160 41.944 40.800 -0.028 0.000 1.076 214 D HN 0.556 nan 8.370 nan 0.000 0.483 215 c N 2.923 121.507 118.600 -0.026 0.000 2.703 215 c HA 0.258 4.828 4.570 -0.000 0.000 0.411 215 c C 1.139 175.281 174.090 0.088 0.000 1.290 215 c CA -0.395 55.966 56.329 0.054 0.000 2.054 215 c CB -0.018 42.478 42.510 -0.024 0.000 2.732 215 c HN 0.426 nan 8.230 nan 0.000 0.650 216 R N 0.519 121.110 120.500 0.152 0.000 2.686 216 R HA 0.535 4.874 4.340 -0.000 0.000 0.283 216 R C 0.754 177.018 176.300 -0.060 0.000 0.978 216 R CA 0.406 56.464 56.100 -0.070 0.000 0.897 216 R CB 1.701 31.794 30.300 -0.346 0.000 1.192 216 R HN 1.081 nan 8.270 nan 0.000 0.457 217 G N 3.566 112.320 108.800 -0.076 0.000 2.660 217 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.321 217 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.321 217 G C -1.240 173.667 174.900 0.012 0.000 1.246 217 G CA 0.315 45.385 45.100 -0.050 0.000 1.000 217 G HN 0.564 nan 8.290 nan 0.000 0.550 218 P HA 0.167 nan 4.420 nan 0.000 0.249 218 P C 0.726 178.094 177.300 0.114 0.000 1.229 218 P CA 0.635 63.791 63.100 0.095 0.000 0.788 218 P CB 0.109 31.898 31.700 0.149 0.000 1.072 219 M N 1.632 121.309 119.600 0.129 0.000 2.201 219 M HA 0.143 4.623 4.480 -0.000 0.000 0.345 219 M C 0.403 176.746 176.300 0.073 0.000 1.352 219 M CA -0.049 55.330 55.300 0.132 0.000 1.218 219 M CB 0.018 32.744 32.600 0.210 0.000 1.512 219 M HN -0.119 nan 8.290 nan 0.000 0.447 220 N N 0.098 118.828 118.700 0.050 0.000 2.184 220 N HA 0.050 4.790 4.740 -0.000 0.000 0.234 220 N C -0.750 174.770 175.510 0.016 0.000 1.282 220 N CA -0.389 52.674 53.050 0.022 0.000 0.877 220 N CB 0.624 39.123 38.487 0.021 0.000 1.184 220 N HN 0.380 nan 8.380 nan 0.000 0.510 221 Q N 0.685 120.504 119.800 0.031 0.000 2.274 221 Q HA 0.271 4.610 4.340 -0.000 0.000 0.256 221 Q C -0.495 175.518 176.000 0.022 0.000 0.927 221 Q CA -0.325 55.499 55.803 0.036 0.000 0.939 221 Q CB 1.609 30.386 28.738 0.064 0.000 1.201 221 Q HN 0.269 nan 8.270 nan 0.000 0.426 222 c N 4.321 122.930 118.600 0.015 0.000 2.540 222 c HA 0.385 4.955 4.570 -0.000 0.000 0.377 222 c C 0.687 174.805 174.090 0.047 0.000 1.274 222 c CA -0.629 55.708 56.329 0.014 0.000 1.718 222 c CB -1.364 41.158 42.510 0.019 0.000 2.391 222 c HN 0.674 nan 8.230 nan 0.000 0.565 223 L N 4.598 125.865 121.223 0.073 0.000 2.330 223 L HA 0.896 5.236 4.340 -0.000 0.000 0.271 223 L C -0.938 175.974 176.870 0.071 0.000 1.013 223 L CA -0.233 54.670 54.840 0.104 0.000 0.816 223 L CB 1.512 43.702 42.059 0.218 0.000 1.287 223 L HN 0.441 nan 8.230 nan 0.000 0.435 224 V N 3.768 123.688 119.914 0.010 0.000 2.567 224 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 224 V C -0.329 175.693 176.094 -0.120 0.000 1.047 224 V CA -0.436 61.831 62.300 -0.056 0.000 0.880 224 V CB 1.417 33.211 31.823 -0.049 0.000 1.009 224 V HN 0.874 nan 8.190 nan 0.000 0.429 225 A N 3.255 125.931 122.820 -0.241 0.000 2.288 225 A HA 0.851 5.171 4.320 -0.000 0.000 0.320 225 A C 0.020 177.473 177.584 -0.219 0.000 1.217 225 A CA -0.410 51.451 52.037 -0.294 0.000 0.840 225 A CB 1.013 19.637 19.000 -0.627 0.000 1.179 225 A HN 0.684 nan 8.150 nan 0.000 0.504 226 T N 1.548 116.026 114.554 -0.127 0.000 2.823 226 T HA 0.770 5.119 4.350 -0.000 0.000 0.279 226 T C 0.575 175.255 174.700 -0.035 0.000 0.998 226 T CA 0.309 62.356 62.100 -0.087 0.000 0.994 226 T CB 1.713 70.535 68.868 -0.078 0.000 0.960 226 T HN 1.309 nan 8.240 nan 0.000 0.448 227 G N 1.603 110.407 108.800 0.007 0.000 2.696 227 G HA2 0.652 4.611 3.960 -0.000 0.000 0.151 227 G HA3 0.652 4.611 3.960 -0.000 0.000 0.151 227 G C -0.784 174.166 174.900 0.084 0.000 1.197 227 G CA -0.156 44.971 45.100 0.046 0.000 1.053 227 G HN 0.899 nan 8.290 nan 0.000 0.546 228 T N -2.934 111.679 114.554 0.099 0.000 2.916 228 T HA 0.772 5.121 4.350 -0.000 0.000 0.292 228 T C -0.835 173.917 174.700 0.087 0.000 1.055 228 T CA -0.430 61.734 62.100 0.106 0.000 1.009 228 T CB 2.474 71.385 68.868 0.072 0.000 1.118 228 T HN 0.866 nan 8.240 nan 0.000 0.497 229 H N -0.360 118.684 119.070 -0.043 0.000 2.931 229 H HA 0.624 5.180 4.556 -0.001 0.000 0.331 229 H C -0.763 174.484 175.328 -0.135 0.000 1.273 229 H CA -0.167 55.779 56.048 -0.170 0.000 1.171 229 H CB 1.579 31.059 29.762 -0.470 0.000 1.898 229 H HN 1.028 nan 8.280 nan 0.000 0.562 230 E N -0.959 119.310 120.200 0.115 0.000 9.214 230 E HA -0.186 4.164 4.350 -0.000 0.000 0.465 230 E C -2.063 174.555 176.600 0.030 0.000 1.407 230 E CA 0.200 56.654 56.400 0.089 0.000 2.446 230 E CB -1.068 28.654 29.700 0.038 0.000 1.031 230 E HN 0.534 nan 8.360 nan 0.000 0.329 231 P HA -0.231 nan 4.420 nan 0.000 0.205 231 P C 0.402 177.729 177.300 0.044 0.000 1.046 231 P CA 1.712 64.827 63.100 0.026 0.000 0.968 231 P CB -0.054 31.653 31.700 0.013 0.000 0.753 232 K N -0.306 120.115 120.400 0.035 0.000 2.400 232 K HA 0.046 4.366 4.320 -0.000 0.000 0.253 232 K C 0.798 177.434 176.600 0.060 0.000 1.076 232 K CA 0.079 56.391 56.287 0.042 0.000 0.887 232 K CB -0.362 32.154 32.500 0.026 0.000 1.168 232 K HN 0.052 nan 8.250 nan 0.000 0.505 233 N N 1.181 119.917 118.700 0.059 0.000 2.878 233 N HA -0.008 4.732 4.740 -0.000 0.000 0.282 233 N C -0.993 174.550 175.510 0.054 0.000 1.284 233 N CA -0.203 52.887 53.050 0.067 0.000 1.053 233 N CB 0.147 38.672 38.487 0.064 0.000 1.382 233 N HN 0.242 nan 8.380 nan 0.000 0.529 234 Q N 0.961 120.794 119.800 0.054 0.000 2.283 234 Q HA -0.000 4.340 4.340 -0.000 0.000 0.301 234 Q C 0.209 176.266 176.000 0.094 0.000 1.063 234 Q CA 0.152 55.991 55.803 0.059 0.000 0.952 234 Q CB 0.452 29.220 28.738 0.050 0.000 1.166 234 Q HN 0.397 nan 8.270 nan 0.000 0.381 235 S N 2.665 118.418 115.700 0.088 0.000 2.565 235 S HA 0.473 4.942 4.470 -0.000 0.000 0.276 235 S C -0.967 173.752 174.600 0.199 0.000 1.326 235 S CA -0.589 57.671 58.200 0.100 0.000 1.045 235 S CB 0.573 63.799 63.200 0.043 0.000 0.918 235 S HN 0.596 nan 8.310 nan 0.000 0.505 236 Y N 1.759 122.066 120.300 0.011 0.000 2.588 236 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 236 Y C -0.619 175.270 175.900 -0.017 0.000 1.065 236 Y CA -1.287 56.822 58.100 0.014 0.000 1.038 236 Y CB 2.276 40.787 38.460 0.084 0.000 1.297 236 Y HN 0.945 nan 8.280 nan 0.000 0.467 237 M N 4.298 123.592 119.600 -0.510 0.000 2.413 237 M HA 0.686 5.165 4.480 -0.000 0.000 0.287 237 M C -2.560 173.447 176.300 -0.488 0.000 1.186 237 M CA -0.583 54.497 55.300 -0.367 0.000 0.927 237 M CB 1.979 34.432 32.600 -0.243 0.000 1.715 237 M HN 0.419 nan 8.290 nan 0.000 0.478 238 V N 4.069 123.787 119.914 -0.327 0.000 2.733 238 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 238 V C -0.985 175.033 176.094 -0.126 0.000 1.084 238 V CA -0.657 61.505 62.300 -0.229 0.000 0.905 238 V CB 2.473 34.124 31.823 -0.288 0.000 1.010 238 V HN 0.916 nan 8.190 nan 0.000 0.424 239 R N 2.077 122.581 120.500 0.007 0.000 2.778 239 R HA 0.920 5.260 4.340 -0.000 0.000 0.277 239 R C 0.181 176.582 176.300 0.168 0.000 0.977 239 R CA -0.307 55.835 56.100 0.069 0.000 0.950 239 R CB 2.321 32.635 30.300 0.023 0.000 1.165 239 R HN 0.997 nan 8.270 nan 0.000 0.474 240 G N 0.255 109.134 108.800 0.132 0.000 2.392 240 G HA2 0.203 4.163 3.960 -0.000 0.000 0.260 240 G HA3 0.203 4.163 3.960 -0.000 0.000 0.260 240 G C -1.562 173.195 174.900 -0.239 0.000 1.226 240 G CA -0.571 44.440 45.100 -0.147 0.000 0.913 240 G HN 0.604 nan 8.290 nan 0.000 0.483 241 c N 0.766 119.014 118.600 -0.587 0.000 2.351 241 c HA 0.969 5.539 4.570 -0.000 0.000 0.326 241 c C 0.710 174.651 174.090 -0.248 0.000 1.272 241 c CA 0.469 56.559 56.329 -0.399 0.000 1.650 241 c CB 0.120 42.291 42.510 -0.565 0.000 2.257 241 c HN 1.259 nan 8.230 nan 0.000 0.505 242 A N 1.912 124.743 122.820 0.018 0.000 2.566 242 A HA 0.890 5.209 4.320 -0.000 0.000 0.292 242 A C -0.064 177.610 177.584 0.150 0.000 1.112 242 A CA -0.374 51.772 52.037 0.181 0.000 0.707 242 A CB 0.766 19.980 19.000 0.357 0.000 1.302 242 A HN 0.908 nan 8.150 nan 0.000 0.409 243 T N -0.838 113.814 114.554 0.163 0.000 2.860 243 T HA 0.470 4.820 4.350 -0.000 0.000 0.299 243 T C 1.484 176.238 174.700 0.091 0.000 1.045 243 T CA 0.232 62.401 62.100 0.115 0.000 1.071 243 T CB 0.990 69.907 68.868 0.083 0.000 0.985 243 T HN 1.792 nan 8.240 nan 0.000 0.537 244 A N 2.029 124.890 122.820 0.069 0.000 1.927 244 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 244 A C 2.631 180.244 177.584 0.048 0.000 1.185 244 A CA 2.663 54.732 52.037 0.054 0.000 0.639 244 A CB -1.662 17.363 19.000 0.042 0.000 0.820 244 A HN 1.331 nan 8.150 nan 0.000 0.451 245 S N -0.964 114.758 115.700 0.036 0.000 2.469 245 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 245 S C 1.775 176.392 174.600 0.027 0.000 0.998 245 S CA 1.491 59.702 58.200 0.018 0.000 0.957 245 S CB -0.447 62.747 63.200 -0.011 0.000 0.764 245 S HN 0.488 nan 8.310 nan 0.000 0.514 246 M N 0.759 120.395 119.600 0.060 0.000 2.349 246 M HA 0.089 4.569 4.480 -0.000 0.000 0.266 246 M C 1.378 177.735 176.300 0.095 0.000 1.076 246 M CA 0.553 55.910 55.300 0.094 0.000 1.126 246 M CB -1.068 31.640 32.600 0.180 0.000 1.392 246 M HN 0.402 nan 8.290 nan 0.000 0.440 247 c N 1.478 120.126 118.600 0.080 0.000 2.509 247 c HA 0.121 4.691 4.570 -0.000 0.000 0.301 247 c C 1.052 175.167 174.090 0.041 0.000 1.317 247 c CA -0.286 56.081 56.329 0.063 0.000 1.667 247 c CB -2.106 40.440 42.510 0.059 0.000 1.717 247 c HN 0.483 nan 8.230 nan 0.000 0.595 253 G N 0.810 109.590 108.800 -0.033 0.000 2.681 253 G HA2 0.033 3.993 3.960 -0.000 0.000 0.232 253 G HA3 0.033 3.993 3.960 -0.000 0.000 0.232 253 G C -0.782 174.089 174.900 -0.048 0.000 3.566 253 G CA 0.014 45.101 45.100 -0.021 0.000 0.726 253 G HN 0.514 nan 8.290 nan 0.000 0.465 254 D N 0.818 121.140 120.400 -0.130 0.000 2.349 254 D HA 0.188 4.828 4.640 -0.000 0.000 0.214 254 D C 2.055 178.215 176.300 -0.233 0.000 1.063 254 D CA 0.659 54.575 54.000 -0.140 0.000 0.847 254 D CB 0.482 41.212 40.800 -0.116 0.000 0.933 254 D HN 0.491 nan 8.370 nan 0.000 0.513 255 A N -0.263 122.277 122.820 -0.467 0.000 2.168 255 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 255 A C 0.999 178.126 177.584 -0.763 0.000 1.152 255 A CA 0.501 52.026 52.037 -0.853 0.000 0.716 255 A CB -0.439 17.603 19.000 -1.598 0.000 0.794 255 A HN 0.223 nan 8.150 nan 0.000 0.465 256 F N -0.527 119.295 119.950 -0.214 0.000 2.698 256 F HA 0.215 4.741 4.527 -0.001 0.000 0.304 256 F C 0.875 176.693 175.800 0.031 0.000 1.108 256 F CA 0.275 58.231 58.000 -0.073 0.000 1.263 256 F CB -0.080 38.855 39.000 -0.109 0.000 1.013 256 F HN 0.036 nan 8.300 nan 0.000 0.532 257 S N 1.182 116.919 115.700 0.062 0.000 3.524 257 S HA -0.238 4.231 4.470 -0.000 0.000 0.377 257 S C -0.081 174.247 174.600 -0.454 0.000 0.949 257 S CA 0.597 58.682 58.200 -0.191 0.000 1.264 257 S CB -1.492 61.580 63.200 -0.214 0.000 0.918 257 S HN 0.515 nan 8.310 nan 0.000 0.517 258 M N 0.153 119.639 119.600 -0.190 0.000 2.744 258 M HA 0.496 4.976 4.480 -0.000 0.000 0.283 258 M C 0.553 176.766 176.300 -0.146 0.000 1.275 258 M CA -0.950 54.266 55.300 -0.140 0.000 0.796 258 M CB 1.459 34.091 32.600 0.054 0.000 1.739 258 M HN 0.141 nan 8.290 nan 0.000 0.454 259 N N -1.073 117.566 118.700 -0.101 0.000 3.379 259 N HA 0.061 4.801 4.740 -0.000 0.000 0.197 259 N C -0.166 175.358 175.510 0.024 0.000 1.350 259 N CA 0.003 52.985 53.050 -0.113 0.000 1.140 259 N CB -0.238 38.089 38.487 -0.267 0.000 1.164 259 N HN 0.578 nan 8.380 nan 0.000 0.627 260 H N 2.881 121.942 119.070 -0.015 0.000 3.392 260 H HA 0.191 4.747 4.556 -0.001 0.000 0.253 260 H C -0.159 175.165 175.328 -0.007 0.000 1.682 260 H CA -0.030 56.021 56.048 0.005 0.000 1.535 260 H CB -1.068 28.706 29.762 0.020 0.000 1.823 260 H HN 0.236 nan 8.280 nan 0.000 0.576 261 I N 3.936 124.603 120.570 0.161 0.000 2.416 261 I HA 0.049 4.219 4.170 -0.000 0.000 0.288 261 I C -0.771 175.418 176.117 0.120 0.000 1.051 261 I CA -0.061 61.300 61.300 0.102 0.000 1.375 261 I CB 0.418 38.443 38.000 0.040 0.000 1.407 261 I HN 0.369 nan 8.210 nan 0.000 0.516 262 D N 7.327 127.774 120.400 0.079 0.000 2.549 262 D HA 0.323 4.963 4.640 -0.000 0.000 0.251 262 D C -0.828 175.465 176.300 -0.012 0.000 1.153 262 D CA -0.014 54.017 54.000 0.053 0.000 0.861 262 D CB 2.157 42.997 40.800 0.067 0.000 1.207 262 D HN 0.292 nan 8.370 nan 0.000 0.543 263 V N 0.099 120.010 119.914 -0.004 0.000 2.384 263 V HA 0.753 4.873 4.120 -0.000 0.000 0.287 263 V C 0.211 176.306 176.094 0.001 0.000 1.020 263 V CA -0.561 61.730 62.300 -0.015 0.000 0.850 263 V CB 1.640 33.468 31.823 0.010 0.000 0.987 263 V HN 0.300 nan 8.190 nan 0.000 0.436 264 S N 2.937 118.635 115.700 -0.004 0.000 2.578 264 S HA 0.787 5.257 4.470 -0.000 0.000 0.301 264 S C -0.599 174.014 174.600 0.021 0.000 1.091 264 S CA -0.399 57.806 58.200 0.008 0.000 1.032 264 S CB 1.572 64.773 63.200 0.001 0.000 1.064 264 S HN 0.988 nan 8.310 nan 0.000 0.508 265 c N 2.300 120.917 118.600 0.027 0.000 2.608 265 c HA 0.761 5.331 4.570 -0.000 0.000 0.325 265 c C -0.137 173.972 174.090 0.031 0.000 1.147 265 c CA -1.074 55.278 56.329 0.037 0.000 1.359 265 c CB -0.301 42.237 42.510 0.047 0.000 1.912 265 c HN 1.094 nan 8.230 nan 0.000 0.466 266 c N 1.168 119.787 118.600 0.033 0.000 3.080 266 c HA 0.941 5.510 4.570 -0.000 0.000 0.307 266 c C 0.496 174.602 174.090 0.026 0.000 1.311 266 c CA -0.402 55.944 56.329 0.028 0.000 1.533 266 c CB 1.121 43.648 42.510 0.029 0.000 1.970 266 c HN 0.908 nan 8.230 nan 0.000 0.467 267 T N -1.863 112.704 114.554 0.021 0.000 3.483 267 T HA 0.442 4.792 4.350 -0.000 0.000 0.258 267 T C -0.491 174.216 174.700 0.011 0.000 1.013 267 T CA -0.309 61.801 62.100 0.016 0.000 1.078 267 T CB -0.579 68.299 68.868 0.017 0.000 1.111 267 T HN 0.779 nan 8.240 nan 0.000 0.538 268 K N 0.956 121.363 120.400 0.012 0.000 2.427 268 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 268 K C -0.553 176.050 176.600 0.004 0.000 0.931 268 K CA -0.746 55.546 56.287 0.009 0.000 0.793 268 K CB 2.405 34.915 32.500 0.016 0.000 1.211 268 K HN 0.135 nan 8.250 nan 0.000 0.426 269 S N 0.452 116.146 115.700 -0.011 0.000 2.544 269 S HA 0.168 4.637 4.470 -0.000 0.000 0.290 269 S C 1.166 175.762 174.600 -0.007 0.000 1.276 269 S CA 1.307 59.486 58.200 -0.034 0.000 1.075 269 S CB 0.234 63.403 63.200 -0.051 0.000 0.849 269 S HN 0.952 nan 8.310 nan 0.000 0.494 270 G N 1.288 110.085 108.800 -0.005 0.000 2.176 270 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.232 270 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.232 270 G C 1.008 176.070 174.900 0.270 0.000 0.986 270 G CA 0.208 45.396 45.100 0.146 0.000 0.643 270 G HN 1.066 nan 8.290 nan 0.000 0.522 271 c N -0.850 117.839 118.600 0.148 0.000 2.492 271 c HA 0.206 4.775 4.570 -0.000 0.000 0.279 271 c C 2.233 176.394 174.090 0.119 0.000 1.335 271 c CA 1.131 57.528 56.329 0.112 0.000 1.734 271 c CB -1.041 41.506 42.510 0.062 0.000 2.027 271 c HN 0.404 nan 8.230 nan 0.000 0.496 272 N N 1.173 119.951 118.700 0.131 0.000 2.323 272 N HA -0.241 4.499 4.740 -0.000 0.000 0.199 272 N C 0.439 176.037 175.510 0.148 0.000 0.986 272 N CA 1.411 54.549 53.050 0.147 0.000 0.912 272 N CB -1.190 37.413 38.487 0.192 0.000 0.984 272 N HN 0.873 nan 8.380 nan 0.000 0.461 273 H N -0.114 118.983 119.070 0.044 0.000 2.848 273 H HA 0.135 4.690 4.556 -0.000 0.000 0.341 273 H C -1.799 173.434 175.328 -0.157 0.000 1.060 273 H CA -1.598 54.298 56.048 -0.253 0.000 1.444 273 H CB 0.739 30.258 29.762 -0.405 0.000 1.446 273 H HN -0.041 nan 8.280 nan 0.000 0.583 274 P HA -0.219 nan 4.420 nan 0.000 0.273 274 P C -0.586 176.538 177.300 -0.293 0.000 1.435 274 P CA 0.999 63.828 63.100 -0.452 0.000 0.779 274 P CB -0.571 30.811 31.700 -0.531 0.000 1.564 275 D N 0.000 120.315 120.400 -0.142 0.000 6.856 275 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 275 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 275 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683